GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498806
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -458.877613689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 3.8990 -0.6176 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978

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Energies

Energy Value Units
SCF Done: -458.877613689 Eh
Zero-point correction 0.145328 Eh
Thermal correction to Energy 0.160847 Eh
Thermal correction to Enthalpy 0.161792 Eh
Thermal correction to Gibbs Free Energy 0.103236 Eh
Sum of electronic and zero-point Energies -458.732286 Eh
Sum of electronic and thermal Energies -458.716766 Eh
Sum of electronic and thermal Enthalpies -458.715822 Eh
Sum of electronic and thermal Free Energies -458.774378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8584 3.8990 -0.6176 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978

JOB |

Energies

Energy Value Units
SCF Done: -458.877613689 Eh

Energy Value Units
HF -458.8776137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 3.8990 -0.6176 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978

JOB |

Energies

Energy Value Units
SCF Done: -458.877613689 Eh

Energy Value Units
HF -458.8776137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 3.8990 -0.6176 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -458.894039224 Eh

Energy Value Units
HF -458.8940392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8482 3.7574 -0.5838 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8477 -33.4309 -39.8598 7.5064 -1.4547 6.9668

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